(3aR,4S,5R,6aS)-4-{[(tert-butyldiphenylsilyl)oxy]methyl}-5-hydroxy-hexahydro-2H-cyclopenta[b]furan-2-one

• ChemBase编号: 163401
• 分子式: C24H30O4Si
• 平均质量: 410.5781
• 单一同位素质量: 410.19133597
• SMILES: [C@H]12C[C@H]([C@@H]([C@H]1CC(=O)O2)CO[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)O
• Canonical SMILES: O=C1O[C@@H]2[C@H](C1)[C@H]([C@@H](C2)O)CO[Si](C(C)(C)C)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H30O4Si/c1-24(2,3)29(17-10-6-4-7-11-17,18-12-8-5-9-13-18)27-16-20-19-14-23(26)28-22(19)15-21(20)25/h4-13,19-22,25H,14-16H2,1-3H3/t19-,20-,21-,22+/m1/s1
• InChIKey: JFKQASGNSCLFLO-YSFYHYPLSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,4S,5R,6aS)-4-{[(tert-butyldiphenylsilyl)oxy]methyl}-5-hydroxy-hexahydro-2H-cyclopenta[b]furan-2-one
• IUPAC传统名: (3aR,4S,5R,6aS)-4-{[(tert-butyldiphenylsilyl)oxy]methyl}-5-hydroxy-hexahydrocyclopenta[b]furan-2-one
• 别名: (3aR,4S,5R,6aS)-4-[[[(1,1-Dimethylethyl)diphenylsilyl]oxy]methyl]hexahydro-5-hydroxy-2H-cyclopenta[b]furan-2-one; (3aR,4S,5R,6aS)-4-(tert-Butyldiphenylsilyloxy)methyl-5-hydroxy-hexahydro-2H-cyclopenta[b]furan-2-one

登记号

• CAS号: 84786-80-1
• PubChem SID: 162257536
• PubChem CID: 10982473

理论计算性质

• Acid pKa: 14.779866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3902
• LogD (pH = 7.4): 4.3902
• Log P: 4.3902
• 摩尔折射率: 109.0842 cm^3
• 极化性: 45.56753 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol

详细说明

Toronto Research Chemicals - B691670

Intermediate in the preparation of prostaglandin derivatives

参考文献

• Klar, U., et al.: Bioorg. Med. Chem. Lett., 5, 1219 (1995)
• Sato, Y., et al.: Chem. Pharm. Bull., 48, 1753 (1995)